[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate

C25H32N2O7S — CID 56658535

IUPAC[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCN(CC(=O)OCC)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O7S/c1-4-16-27(17-5-2)35(31,32)22-14-12-21(13-15-22)25(30)34-19-26(18-23(28)33-6-3)24(29)20-10-8-7-9-11-20/h7-15H,4-6,16-19H2,1-3H3
InChIKeyCMEWSNLNVZXHCX-UHFFFAOYSA-N
MW504.61 g/mol
LogP3.32
Rot. Bonds13

About [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate

[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate (PubChem CID 56658535) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate
PubChem CID56658535
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCN(CC(=O)OCC)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H32N2O7S/c1-4-16-27(17-5-2)35(31,32)22-14-12-21(13-15-22)25(30)34-19-26(18-23(28)33-6-3)24(29)20-10-8-7-9-11-20/h7-15H,4-6,16-19H2,1-3H3
InChIKeyCMEWSNLNVZXHCX-UHFFFAOYSA-N
XLogP3.32
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate (CID 56658535) is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCN(CC(=O)OCC)C(=O)c2ccccc2)cc1.
What is the InChIKey of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate?
The InChIKey is CMEWSNLNVZXHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-4-16-27(17-5-2)35(31,32)22-14-12-21(13-15-22)25(30)34-19-26(18-23(28)33-6-3)24(29)20-10-8-7-9-11-20/h7-15H,4-6,16-19H2,1-3H3.
What are the key properties of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate?
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate has a molecular weight of 504.61 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 56658535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).